logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03798681

 MMsINC code: MMs03076555
Type: Neutral
Formula: C11H11N5O3
SMILES:   O1C(C#C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H11N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h1,3-5,7-8,11,17-18H,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=68.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.241 g/mol  logS: -2.08387  SlogP: -1.24359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526937  Sterimol/B1: 2.21958  Sterimol/B2: 2.74855  Sterimol/B3: 3.31488
  Sterimol/B4: 6.37103  Sterimol/L: 14.3744 
 
 Surface and Volume Properties
  Accessible surface: 469.013  Positive charged surface: 318.416  Negative charged surface: 150.597  Volume: 225.375
  Hydrophobic surface: 209.21  Hydrophilic surface: 259.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03076556
PUBCHEM-ZINC03798681